Electronic and magnetic properties of superconducting $Ln$O$_{1−x}$F$_x$BiS$_2$ ($Ln$ = La, Ce, Pr, and Nd) from first principles

Corentin Morice, Emilio Artacho, Sian Dutton, Hyeong-Jin Kim & Siddharth Saxena
A density functional theory study of the BiS$_2$ superconductors containing rare-earths: $Ln$O$_{1−x}$F$_x$BiS$_2$ ( $Ln$ = La, Ce, Pr, and Nd) is presented. We find that CeO$_{0.5}$F$_{0.5}$BiS$_2$ has competing ferromagnetic and weak antiferromagnetic tendencies, the first one corresponding to experimental results. We show that PrO$_{0.5}$F$_{0.5}$BiS$_2$ has a strong tendency for magnetic order, which can be ferromagnetic or antiferromagnetic depending on subtle differences in 4$f$ orbital occupations. We demonstrate that NdO$_{0.5}$F$_{0.5}$BiS$_2$ has a stable magnetic ground state...
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